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CHEMBRIDGE-ZINC00386314

 MMsINC code: MMs00611876
Type: Neutral
Formula: C12H14BrN5O2
SMILES:   Brc1ccc(OCC(=O)Nc2nnnn2CCC)cc1
InChI:   InChI=1/C12H14BrN5O2/c1-2-7-18-12(15-16-17-18)14-11(19)8-20-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.181 g/mol  logS: -3.49739  SlogP: 2.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203147  Sterimol/B1: 2.04383  Sterimol/B2: 2.41275  Sterimol/B3: 3.04284
  Sterimol/B4: 7.39106  Sterimol/L: 17.1692 
 
 Surface and Volume Properties
  Accessible surface: 554.548  Positive charged surface: 264.476  Negative charged surface: 255.173  Volume: 273.125
  Hydrophobic surface: 429.207  Hydrophilic surface: 125.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.